6C4D
Structure based design of RIP1 kinase inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 85 |
Detector technology | PIXEL |
Collection date | 2016-01-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.768, 138.133, 95.933 |
Unit cell angles | 90.00, 96.08, 90.00 |
Refinement procedure
Resolution | 95.390 - 2.520 |
R-factor | 0.24554 |
Rwork | 0.236 |
R-free | 0.29643 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.946 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 95.390 | 2.580 |
High resolution limit [Å] | 2.520 | 2.520 |
Number of reflections | 37759 | |
<I/σ(I)> | 12.9 | |
Completeness [%] | 99.0 | |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.2 | 277 | 0.25 M ammonium iodide, 0.03 M glycyl-glycyl-glycine and polyethylene glycol (PEG) 3350 15-25% |